Crystallography Open Database

Information card for entry 7004041

Preview

Coordinates	7004041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 As2 Cl2 O4 S4
Calculated formula	C20 H24 As2 Cl2 O4 S4
SMILES	S1[As](SCc2c(cc(CS[As](SCc3c(cc(C1)c(c3)OC)OC)Cl)c(c2)OC)OC)Cl
Title of publication	Host‒guest interactions in a series of self-assembled As2L2Cl2 macrocycles
Authors of publication	Cangelosi, Virginia M.; Zakharov, Lev N.; Fontenot, Sean A.; Pitt, Melanie A.; Johnson, Darren W.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	26
Pages of publication	3447 - 3453
a	8.4805 ± 0.0011 Å
b	9.329 ± 0.0012 Å
c	9.6719 ± 0.0012 Å
α	117.421 ± 0.001°
β	101.198 ± 0.002°
γ	98.034 ± 0.002°
Cell volume	642.79 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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